LAMMPS (30 Jun 2012)
# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell

units		real
atom_style	charge

read_data	data.reax
  orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123)
  1 by 1 by 1 MPI processor grid
  58 atoms

#replicate	7 8 10
replicate	7 8 5
  orthogonal box = (0 0 0) to (66.4375 75.9285 34.9562)
  1 by 1 by 1 MPI processor grid
  16240 atoms

velocity	all create 300.0 9999

pair_style	reax
pair_coeff      * * ffield.reax 1 2 3 4

timestep	0.1
fix		2 all nve 

thermo		10
thermo_style	custom step temp ke pe pxx pyy pzz etotal

run		100
Memory usage per processor = 115.943 Mbytes
Step Temp KinEng PotEng Pxx Pyy Pzz TotEng 
       0          300    14521.612   -1616144.1    22329.472   -29840.021    5669.6761   -1601622.5 
      10    297.06023    14379.312   -1616004.6    22568.484   -23569.801    8334.8479   -1601625.3 
      20    280.26351     13566.26   -1615190.8    19620.298    -9954.808    11866.836   -1601624.5 
      30    263.50831    12755.218   -1614379.4    13439.231    6176.3474    14246.248   -1601624.2 
      40    258.87863    12531.117   -1614157.3    5267.3955    19729.505    14332.761   -1601626.1 
      50    261.68221    12666.825   -1614296.2   -3026.4359    27591.526    12071.625   -1601629.4 
      60    258.41413    12508.633   -1614143.1   -9016.9098    29528.914    8797.9695   -1601634.5 
      70    247.72913    11991.421   -1613629.7   -11365.463    26152.599    5655.2121   -1601638.3 
      80    244.65886    11842.804   -1613485.5   -10507.562    17663.127    2699.8676   -1601642.7 
      90     259.7204    12571.863     -1614216   -7181.0746    5021.2072    246.67513   -1601644.1 
     100    283.95637    13745.014   -1615390.6   -2652.4067   -9521.5146   -1343.3691   -1601645.6 
Loop time of 460.91 on 1 procs for 100 steps with 16240 atoms

Pair  time (%) = 460.833 (99.9831)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.0296826 (0.00644)
Outpt time (%) = 0.00197053 (0.00042753)
Other time (%) = 0.0460784 (0.00999727)

Nlocal:    16240 ave 16240 max 16240 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    32428 ave 32428 max 32428 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    6.69975e+06 ave 6.69975e+06 max 6.69975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6699752
Ave neighs/atom = 412.546
Neighbor list builds = 0
Dangerous builds = 0
